A DFT study of Ni-doped GaSb for Spintronic Application

Spintronics, works with both the magnetic moment and intrinsic spin of electrons to emphasize the functionality of modern solid state devices. The comprehensive study of Ni-doped GaSb with respect to spintronic applications has not yet been investigated, though some DFT works having been done using Mn and Fe atoms in the material as dopants. In this research, spin-induced magnetic behaviour in the nonmagnetic semiconductor GaSb has been studied using Nickel (Ni) as a dopant. This material structure is simulated using the Quantum Espresso simulation, which calls for the geometrical optimization of Ga-Ni-Sb by the use of GGA-PBE functionals. The band structures and asymmetric density of states simulated in the present study demonstrate that Ga1-xNixSb (x=0.0625,0.125,0.1875,0.25,0.375, 0.50) exhibits the promising spintronics behavior. Asymmetric DOS predicts the metallic and semiconductor behavior at different spin states. The increase in both total and absolute magnetization with higher Ni doping concentrations suggests that Ni-doped GaSb exhibits ferromagnetic ordering, critical for maintaining spin polarization in spintronic devices. Some critical observations are also gained by studying the total energy, stress and force that the structure remains stable in the range of following doping concentration of Ni.